2-(2-carboxyethylamino)-3-sulfanylpropanoic acid

C6H11NO4S — CID 18427569

IUPAC2-(2-carboxyethylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)CCNC(CS)C(=O)O
InChIInChI=1S/C6H11NO4S/c8-5(9)1-2-7-4(3-12)6(10)11/h4,7,12H,1-3H2,(H,8,9)(H,10,11)
InChIKeyCAMXXPUSAROUCX-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.57
Rot. Bonds6

About 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid

2-(2-carboxyethylamino)-3-sulfanylpropanoic acid (PubChem CID 18427569) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylamino)-3-sulfanylpropanoic acid
PubChem CID18427569
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-(2-carboxyethylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)CCNC(CS)C(=O)O
InChIInChI=1S/C6H11NO4S/c8-5(9)1-2-7-4(3-12)6(10)11/h4,7,12H,1-3H2,(H,8,9)(H,10,11)
InChIKeyCAMXXPUSAROUCX-UHFFFAOYSA-N
XLogP-0.57
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid (CID 18427569) is 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid is O=C(O)CCNC(CS)C(=O)O.
What is the InChIKey of 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid?
The InChIKey is CAMXXPUSAROUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c8-5(9)1-2-7-4(3-12)6(10)11/h4,7,12H,1-3H2,(H,8,9)(H,10,11).
What are the key properties of 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid?
2-(2-carboxyethylamino)-3-sulfanylpropanoic acid has a molecular weight of 193.22 g/mol, XLogP of -0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 18427569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).